NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
554870 |
2lnc   |
17523 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lnc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 144
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 1.4
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 3.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 18.140
_Stereo_assign_list.Total_e_high_states 253.957
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 7 HIS QB 117 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 10 PRO QB 120 no 100.0 99.9 7.054 7.059 0.005 8 2 no 0.057 0 0
1 10 PRO QD 136 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 10 PRO QG 122 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 12 LEU QB 80 no 5.0 12.0 0.000 0.002 0.002 14 0 no 0.049 0 0
1 12 LEU QD 5 no 100.0 100.0 3.455 3.455 0.000 42 12 no 0.011 0 0
1 13 TRP QB 57 no 100.0 100.0 2.984 2.984 0.000 18 2 no 0.014 0 0
1 14 SER QB 93 no 90.0 100.0 1.317 1.317 0.000 12 0 no 0.000 0 0
1 16 VAL QG 10 no 100.0 99.8 0.583 0.585 0.001 34 14 no 0.101 0 0
1 18 LYS QG 108 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.017 0 0
1 19 PHE QB 32 no 100.0 100.0 4.884 4.885 0.001 24 0 no 0.045 0 0
1 19 PHE QD 116 yes 100.0 100.0 37.578 37.579 0.001 8 0 no 0.037 0 0
1 20 GLY QA 11 no 100.0 100.0 2.375 2.375 0.000 34 16 no 0.000 0 0
1 21 SER QB 62 no 95.0 100.0 0.796 0.796 0.000 18 6 no 0.002 0 0
1 22 GLY QA 8 no 100.0 100.0 1.959 1.959 0.000 36 10 no 0.023 0 0
1 23 TRP QB 14 no 100.0 98.9 1.001 1.012 0.011 32 4 no 0.081 0 0
1 24 GLY QA 15 no 100.0 100.0 1.617 1.617 0.000 32 6 no 0.012 0 0
1 25 PHE QB 61 no 100.0 100.0 1.785 1.785 0.000 18 6 no 0.012 0 0
1 25 PHE QD 130 no 95.0 94.8 10.987 11.592 0.605 6 0 yes 2.459 2 2
1 25 PHE QE 144 no 30.0 85.5 0.032 0.038 0.005 2 0 no 0.234 0 0
1 26 TRP QB 107 no 100.0 100.0 0.000 0.000 0.000 10 0 no 0.011 0 0
1 27 VAL QG 28 no 100.0 100.0 1.493 1.493 0.000 26 6 no 0.012 0 0
1 28 SER QB 92 no 40.0 100.0 0.460 0.460 0.000 12 0 no 0.003 0 0
1 31 VAL QG 13 no 100.0 100.0 0.791 0.791 0.000 32 4 no 0.012 0 0
1 32 PHE QB 72 no 100.0 100.0 3.643 3.643 0.000 16 4 no 0.017 0 0
1 33 ILE QG 129 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 37 HIS QB 91 no 100.0 100.0 0.003 0.003 0.000 12 0 no 0.080 0 0
1 38 VAL QG 1 no 80.0 99.9 1.006 1.007 0.001 58 12 no 0.045 0 0
1 40 PRO QB 17 no 100.0 100.0 1.641 1.641 0.000 30 14 no 0.010 0 0
1 40 PRO QD 7 no 100.0 99.8 1.461 1.463 0.003 36 6 no 0.042 0 0
1 40 PRO QG 24 no 100.0 0.0 0.000 0.000 0.000 28 12 no 0.009 0 0
1 42 GLY QA 59 no 5.0 100.0 0.003 0.003 0.000 18 4 no 0.000 0 0
1 43 VAL QG 3 no 65.0 100.0 0.082 0.082 0.000 50 24 no 0.002 0 0
1 44 LYS QB 109 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 45 GLU QB 23 no 100.0 92.4 0.187 0.203 0.015 28 4 no 0.095 0 0
1 45 GLU QG 43 no 100.0 100.0 4.231 4.231 0.001 20 0 no 0.020 0 0
1 46 PHE QB 79 no 100.0 97.1 0.104 0.107 0.003 14 0 no 0.055 0 0
1 47 PHE QB 78 no 5.0 97.6 0.001 0.001 0.000 14 0 no 0.005 0 0
1 48 GLY QA 83 no 100.0 46.5 4.173 8.967 4.794 14 4 yes 2.200 40 40
1 51 LEU QB 35 no 20.0 97.6 0.223 0.228 0.006 22 0 no 0.131 0 0
1 51 LEU QD 68 no 100.0 99.9 0.726 0.727 0.001 16 0 no 0.045 0 0
1 52 SER QB 128 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 53 SER QB 56 no 55.0 100.0 0.444 0.444 0.000 18 0 no 0.000 0 0
1 54 ILE QG 55 no 100.0 100.0 0.510 0.510 0.000 18 0 no 0.023 0 0
1 56 ILE QG 127 no 15.0 100.0 0.098 0.098 0.000 6 0 no 0.000 0 0
1 57 HIS QB 77 no 100.0 100.0 1.598 1.598 0.000 14 0 no 0.004 0 0
1 61 GLU QB 106 no 85.0 100.0 0.341 0.341 0.000 10 0 no 0.001 0 0
1 62 PHE QB 126 no 10.0 100.0 0.023 0.023 0.000 6 0 no 0.000 0 0
1 62 PHE QD 134 no 45.0 74.6 0.807 1.082 0.275 4 0 yes 1.411 2 4
1 64 GLN QE 143 no 75.0 100.0 1.642 1.642 0.000 2 0 no 0.001 0 0
1 65 PHE QB 44 no 100.0 100.0 1.119 1.119 0.000 20 4 no 0.007 0 0
1 65 PHE QD 125 no 30.0 9.5 0.012 0.122 0.110 6 0 no 0.521 0 4
1 67 PHE QB 25 no 100.0 99.8 2.450 2.456 0.006 26 0 no 0.072 0 0
1 67 PHE QD 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 LYS QB 42 no 100.0 100.0 1.345 1.345 0.000 20 0 no 0.013 0 0
1 70 LYS QG 141 no 35.0 100.0 0.383 0.383 0.000 2 0 no 0.007 0 0
1 73 PRO QB 133 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 PRO QD 34 no 15.0 100.0 0.172 0.172 0.000 22 0 no 0.024 0 0
1 75 LEU QB 90 no 100.0 100.0 1.473 1.473 0.000 12 0 no 0.012 0 0
1 75 LEU QD 41 no 45.0 100.0 0.188 0.188 0.000 20 0 no 0.004 0 0
1 77 GLY QA 31 no 90.0 100.0 5.021 5.021 0.000 24 0 no 0.030 0 0
1 78 MET QG 140 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 VAL QG 26 no 100.0 100.0 3.338 3.338 0.000 26 2 no 0.000 0 0
1 80 LEU QB 89 no 40.0 100.0 0.211 0.211 0.000 12 0 no 0.000 0 0
1 80 LEU QD 119 no 45.0 100.0 0.367 0.367 0.000 8 2 no 0.000 0 0
1 83 GLY QA 40 no 10.0 75.7 0.296 0.391 0.095 20 0 no 0.975 0 2
1 85 PRO QB 139 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 85 PRO QD 115 no 100.0 100.0 0.000 0.000 0.000 8 0 no 0.007 0 0
1 85 PRO QG 105 no 50.0 100.0 0.330 0.330 0.000 10 0 no 0.000 0 0
1 86 GLU QG 104 no 35.0 100.0 0.660 0.660 0.000 10 0 no 0.001 0 0
1 87 GLY QA 20 no 95.0 100.0 1.576 1.576 0.000 28 0 no 0.012 0 0
1 89 VAL QG 54 no 30.0 100.0 0.057 0.057 0.000 18 0 no 0.000 0 0
1 90 CYS QB 22 no 100.0 99.9 0.135 0.135 0.000 28 4 no 0.018 0 0
1 91 SER QB 9 no 100.0 24.7 0.000 0.000 0.000 34 8 no 0.002 0 0
1 92 VAL QG 2 no 100.0 100.0 3.111 3.111 0.000 58 16 no 0.011 0 0
1 93 LEU QD 124 no 100.0 100.0 1.775 1.775 0.000 6 0 no 0.005 0 0
1 94 ILE QG 47 no 95.0 100.0 0.978 0.978 0.000 20 8 no 0.002 0 0
1 95 LYS QB 118 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.063 0 0
1 97 ASP QB 67 no 70.0 99.7 0.055 0.055 0.000 16 0 no 0.010 0 0
1 99 GLY QA 53 no 100.0 0.0 0.000 0.000 0.000 18 0 no 0.000 0 0
1 100 GLU QG 84 no 65.0 36.5 2.135 5.844 3.709 14 6 no 0.919 0 12
1 101 LEU QB 58 no 100.0 100.0 4.515 4.515 0.000 18 4 no 0.007 0 0
1 101 LEU QD 60 no 100.0 9.1 0.586 6.430 5.844 18 6 yes 2.029 42 58
1 102 LEU QB 45 no 75.0 100.0 0.669 0.669 0.000 20 6 no 0.003 0 0
1 102 LEU QD 121 no 100.0 100.0 0.313 0.313 0.000 8 4 no 0.000 0 0
1 103 PRO QD 48 no 70.0 100.0 0.003 0.003 0.000 20 12 no 0.000 0 0
1 104 LEU QB 73 no 100.0 100.0 2.290 2.291 0.000 16 8 no 0.010 0 0
1 106 VAL QG 4 no 100.0 100.0 2.705 2.705 0.000 46 14 no 0.004 0 0
1 114 MET QB 70 no 100.0 100.0 0.811 0.811 0.000 16 2 no 0.004 0 0
1 114 MET QG 52 no 50.0 100.0 0.681 0.681 0.000 18 0 no 0.003 0 0
1 115 ARG QG 66 no 65.0 100.0 0.530 0.530 0.000 16 0 no 0.001 0 0
1 116 ILE QG 135 no 5.0 100.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 117 GLN QB 51 no 100.0 100.0 1.292 1.292 0.000 18 0 no 0.001 0 0
1 118 GLY QA 65 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.001 0 0
1 120 LEU QD 50 no 100.0 100.0 7.713 7.713 0.000 18 0 no 0.001 0 0
1 125 SER QB 103 no 65.0 100.0 0.496 0.496 0.000 10 0 no 0.001 0 0
1 126 GLY QA 138 yes 100.0 97.3 1.386 1.425 0.039 2 0 no 0.373 0 0
1 128 LEU QD 102 no 70.0 100.0 1.611 1.611 0.000 10 0 no 0.004 0 0
1 129 LEU QD 114 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 131 GLY QA 88 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 133 ASN QB 49 no 100.0 100.0 2.328 2.329 0.001 18 0 no 0.061 0 0
1 133 ASN QD 132 no 100.0 100.0 3.827 3.827 0.000 4 0 no 0.017 0 0
1 135 LYS QB 101 no 90.0 100.0 0.438 0.438 0.000 10 0 no 0.002 0 0
1 135 LYS QG 87 no 0.0 0.0 0.000 0.000 0.000 12 0 no 0.013 0 0
1 136 GLY QA 100 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.024 0 0
1 137 MET QB 82 no 100.0 99.6 3.069 3.080 0.012 14 4 no 0.089 0 0
1 137 MET QG 99 no 100.0 61.2 0.001 0.002 0.001 10 0 no 0.031 0 0
1 138 ASP QB 27 no 100.0 98.8 6.524 6.602 0.078 26 4 no 0.287 0 0
1 139 LEU QD 76 no 100.0 100.0 8.016 8.016 0.000 14 0 no 0.026 0 0
1 140 GLY QA 64 no 75.0 99.6 0.681 0.684 0.003 16 0 no 0.064 0 0
1 143 PRO QB 98 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.020 0 0
1 143 PRO QD 86 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 143 PRO QG 113 no 100.0 99.0 0.965 0.975 0.010 8 0 no 0.098 0 0
1 145 ASP QB 71 no 85.0 99.9 0.018 0.018 0.000 16 4 no 0.012 0 0
1 147 GLY QA 37 no 95.0 100.0 1.467 1.467 0.000 22 4 no 0.000 0 0
1 149 PRO QD 46 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.016 0 0
1 150 TYR QB 19 no 100.0 100.0 4.548 4.548 0.000 28 0 no 0.011 0 0
1 150 TYR QD 81 no 90.0 86.5 15.850 18.329 2.479 14 2 yes 3.074 8 16
1 151 VAL QG 16 no 100.0 100.0 9.795 9.795 0.000 32 12 no 0.002 0 0
1 152 HIS QB 39 no 100.0 100.0 3.024 3.024 0.000 20 0 no 0.017 0 0
1 153 LYS QB 85 no 45.0 100.0 0.010 0.010 0.000 12 0 no 0.000 0 0
1 153 LYS QD 75 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.003 0 0
1 153 LYS QE 63 no 100.0 100.0 3.176 3.176 0.000 16 0 no 0.004 0 0
1 153 LYS QG 97 no 60.0 100.0 1.080 1.080 0.000 10 0 no 0.000 0 0
1 155 GLY QA 94 no 100.0 100.0 3.569 3.570 0.001 12 2 no 0.037 0 0
1 156 ASN QB 123 no 35.0 100.0 0.005 0.005 0.000 6 0 no 0.000 0 0
1 157 ASP QB 69 no 5.0 93.4 0.062 0.066 0.004 16 2 no 0.114 0 0
1 158 TRP QB 29 no 50.0 82.2 0.055 0.067 0.012 26 8 no 0.107 0 0
1 159 VAL QG 21 no 100.0 100.0 2.199 2.199 0.000 28 2 no 0.002 0 0
1 160 VAL QG 33 no 20.0 100.0 0.010 0.010 0.000 22 0 no 0.000 0 0
1 161 CYS QB 74 no 70.0 100.0 0.571 0.571 0.000 14 0 no 0.006 0 0
1 162 GLY QA 96 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 163 VAL QG 12 no 85.0 100.0 0.039 0.039 0.000 32 2 no 0.000 0 0
1 164 HIS QB 36 no 100.0 99.3 0.340 0.342 0.002 22 4 no 0.052 0 0
1 169 LYS QG 131 no 15.0 100.0 0.070 0.070 0.000 4 0 no 0.000 0 0
1 172 ASN QB 18 no 100.0 100.0 3.844 3.844 0.000 28 0 no 0.005 0 0
1 174 VAL QG 6 no 100.0 100.0 3.293 3.293 0.000 40 4 no 0.019 0 0
1 175 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 24 0 no 0.000 0 0
1 181 GLY QA 38 no 100.0 0.0 0.000 0.000 0.000 20 0 no 0.000 0 0
1 182 GLU QB 112 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.061 0 0
1 184 GLU QB 95 no 55.0 100.0 0.062 0.062 0.000 10 0 no 0.002 0 0
1 187 LEU QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 187 LEU QD 111 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 188 GLU QB 110 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.051 0 0
stop_
save_
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